1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one

C20H22BrN3O — CID 134788932

IUPAC1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccc(Br)cn1)CC2
InChIInChI=1S/C20H22BrN3O/c21-17-5-6-18(22-13-17)14-24-9-7-20(8-10-24)11-15-3-1-2-4-16(15)12-23-19(20)25/h1-6,13H,7-12,14H2,(H,23,25)
InChIKeyXPCMXGNBKKJNJL-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.30
Rot. Bonds2

About 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one

1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 134788932) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID134788932
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCN(Cc1ccc(Br)cn1)CC2
InChIInChI=1S/C20H22BrN3O/c21-17-5-6-18(22-13-17)14-24-9-7-20(8-10-24)11-15-3-1-2-4-16(15)12-23-19(20)25/h1-6,13H,7-12,14H2,(H,23,25)
InChIKeyXPCMXGNBKKJNJL-UHFFFAOYSA-N
XLogP3.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (CID 134788932) is 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is O=C1NCc2ccccc2CC12CCN(Cc1ccc(Br)cn1)CC2.
What is the InChIKey of 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is XPCMXGNBKKJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-17-5-6-18(22-13-17)14-24-9-7-20(8-10-24)11-15-3-1-2-4-16(15)12-23-19(20)25/h1-6,13H,7-12,14H2,(H,23,25).
What are the key properties of 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 400.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-bromo-2-pyridinyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 134788932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).